3-(4-phenylpiperidin-1-yl)propyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride

C26H33ClN2O4 — CID 45260426

IUPAC3-(4-phenylpiperidin-1-yl)propyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride
SMILESCl.O=C(OCCCN1CCC(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIInChI=1S/C26H32N2O4.ClH/c29-25(26(15-4-5-16-26)23-9-11-24(12-10-23)28(30)31)32-20-6-17-27-18-13-22(14-19-27)21-7-2-1-3-8-21;/h1-3,7-12,22H,4-6,13-20H2;1H
InChIKeyLUCIDVGHAILORA-UHFFFAOYSA-N
MW473.01 g/mol
LogP5.64
Rot. Bonds8

About 3-(4-phenylpiperidin-1-yl)propyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride

3-(4-phenylpiperidin-1-yl)propyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride (PubChem CID 45260426) has the molecular formula C26H33ClN2O4 and a molecular weight of 473.01 g/mol. Its IUPAC name is 3-(4-phenylpiperidin-1-yl)propyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-(4-phenylpiperidin-1-yl)propyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride
PubChem CID45260426
Molecular FormulaC26H33ClN2O4
Molecular Weight473.01 g/mol
Exact Mass472.21
IUPAC Name3-(4-phenylpiperidin-1-yl)propyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride
SMILESCl.O=C(OCCCN1CCC(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIInChI=1S/C26H32N2O4.ClH/c29-25(26(15-4-5-16-26)23-9-11-24(12-10-23)28(30)31)32-20-6-17-27-18-13-22(14-19-27)21-7-2-1-3-8-21;/h1-3,7-12,22H,4-6,13-20H2;1H
InChIKeyLUCIDVGHAILORA-UHFFFAOYSA-N
XLogP5.64
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.01
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 8944
CID 8944
CID 197194
CID 197194
CID 3941250
CID 3941250
CID 52943636
CID 52943636
CID 190867
CID 190867
CID 44420943
CID 44420943
CID 25102587
CID 25102587
CID 44288492
CID 44288492
CID 44288754
CID 44288754
CID 44288857
CID 44288857
CID 44289089
CID 44289089
CID 45259407
CID 45259407

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylpiperidin-1-yl)propyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride?
The IUPAC name of 3-(4-phenylpiperidin-1-yl)propyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride (CID 45260426) is 3-(4-phenylpiperidin-1-yl)propyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride.
What is the SMILES notation for 3-(4-phenylpiperidin-1-yl)propyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride?
The canonical SMILES for 3-(4-phenylpiperidin-1-yl)propyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride is Cl.O=C(OCCCN1CCC(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1.
What is the InChIKey of 3-(4-phenylpiperidin-1-yl)propyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride?
The InChIKey is LUCIDVGHAILORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4.ClH/c29-25(26(15-4-5-16-26)23-9-11-24(12-10-23)28(30)31)32-20-6-17-27-18-13-22(14-19-27)21-7-2-1-3-8-21;/h1-3,7-12,22H,4-6,13-20H2;1H.
What are the key properties of 3-(4-phenylpiperidin-1-yl)propyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride?
3-(4-phenylpiperidin-1-yl)propyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride has a molecular weight of 473.01 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylpiperidin-1-yl)propyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride is sourced from PubChem (CID 45260426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).